1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate

C118H151F10O40S5-5 — CID 159141983

IUPAC1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate
SMILESCC(=O)OC1CC[C@@]2(C)C(C1)CC(OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C33H50F2O11S.C30H44F2O11S.C27H38F2O8S.2C14H12F2O5S/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;1-17(5-8-26(36)43-18(2)30(31,32)44(37,38)39)21-6-7-22-27-23(13-25(42-16-35)29(21,22)4)28(3)10-9-20(40-14-33)11-19(28)12-24(27)41-15-34;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);14-25,27H,5-13H2,1-4H3,(H,37,38,39);14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2*2-9H,1H3,(H,18,19,20)/p-5/t17-,18?,22?,23?,24-,25+,26+,27?,28?,30+,31+,32-;17-,18?,19?,20?,21-,22+,23+,24?,25?,27+,28+,29-;14-,15?,16?,18-,19+,20+,24+,25+,26-;;/m111../s1
InChIKeyKIEWOATUSUKTGU-DQWHGXAYSA-I
MW2559.78 g/mol
LogP18.23
Rot. Bonds38

About 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 159141983) has the molecular formula C118H151F10O40S5-5 and a molecular weight of 2559.78 g/mol. Its IUPAC name is 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate
PubChem CID159141983
Molecular FormulaC118H151F10O40S5-5
Molecular Weight2559.78 g/mol
Exact Mass2557.83
IUPAC Name1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate
SMILESCC(=O)OC1CC[C@@]2(C)C(C1)CC(OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C33H50F2O11S.C30H44F2O11S.C27H38F2O8S.2C14H12F2O5S/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;1-17(5-8-26(36)43-18(2)30(31,32)44(37,38)39)21-6-7-22-27-23(13-25(42-16-35)29(21,22)4)28(3)10-9-20(40-14-33)11-19(28)12-24(27)41-15-34;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);14-25,27H,5-13H2,1-4H3,(H,37,38,39);14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2*2-9H,1H3,(H,18,19,20)/p-5/t17-,18?,22?,23?,24-,25+,26+,27?,28?,30+,31+,32-;17-,18?,19?,20?,21-,22+,23+,24?,25?,27+,28+,29-;14-,15?,16?,18-,19+,20+,24+,25+,26-;;/m111../s1
InChIKeyKIEWOATUSUKTGU-DQWHGXAYSA-I
XLogP18.23
TPSA626.51 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002559.78
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate (CID 159141983) is 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate is CC(=O)OC1CC[C@@]2(C)C(C1)CC(OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is KIEWOATUSUKTGU-DQWHGXAYSA-I. The full InChI is InChI=1S/C33H50F2O11S.C30H44F2O11S.C27H38F2O8S.2C14H12F2O5S/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;1-17(5-8-26(36)43-18(2)30(31,32)44(37,38)39)21-6-7-22-27-23(13-25(42-16-35)29(21,22)4)28(3)10-9-20(40-14-33)11-19(28)12-24(27)41-15-34;1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);14-25,27H,5-13H2,1-4H3,(H,37,38,39);14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2*2-9H,1H3,(H,18,19,20)/p-5/t17-,18?,22?,23?,24-,25+,26+,27?,28?,30+,31+,32-;17-,18?,19?,20?,21-,22+,23+,24?,25?,27+,28+,29-;14-,15?,16?,18-,19+,20+,24+,25+,26-;;/m111../s1.
What are the key properties of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate?
1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 2559.78 g/mol, XLogP of 18.23, 38 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 159141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).